Molecule FYI-1004498

A

Molecule Summary:

ID: FYI-1004498
Names:
InChIKey: IJCRVSLINYDXSD-XQQFMLRXSA-N
SMILES: BrCC3(C[C@@H]1C[C@H]2CC[C@@H]1C2)CCCC3

Received at FYIcenter.com on: 2023-09-10

Molecule ID: FYI-1004498 Edit

Molecule Structure InChIKey: IJCRVSLINYDXSD-XQQFMLRXSA-N

Molecule Structure SMILES String: BrCC3(C[C@@H]1C[C@H]2CC[C@@H]1C2)CCCC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004498
FYIcenter.com

 15 17  0  0  1  0  0  0  0  0999 V2000
    3.2822    3.6223    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2822    2.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215    1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457    0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    1.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342    0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820    1.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301    3.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735    3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814    0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  1  0  0  0
  6  5  1  0  0  0  0
  7  6  1  6  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  6  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004498-3D
FYIcenter.com

 38 40  0  0  1  0  0  0  0  0999 V2000
    3.6383   -2.8583    1.0588 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9415   -2.1804    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955   -0.6853    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346   -0.3277   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968   -0.4750    0.0821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1621   -1.9241    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826   -2.0929   -0.0972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5291   -1.1828    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447    0.2019    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215   -0.0557   -0.7958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4478   -1.3780   -1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364   -0.2598   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    1.2305   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979    1.5550    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607    0.2172    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -2.8036   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476   -2.4181    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    0.7147   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -0.9243   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595    0.1593    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281   -2.6553   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1057   -2.0977    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044   -3.1351   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749   -1.4610    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -1.2121    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008    0.5210   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    0.9625    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    0.7608   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -1.8113   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924   -1.3116   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955   -0.4501   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9731   -0.7883   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466    1.4444   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    1.8408   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    2.0929    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    2.1964    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    0.3229    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -0.1696    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  1  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  6  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  6  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
$$$$

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2023-09-16, 2272👍, 0💬